Computer aided drug design

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Designing efficacious, safe and differentiated molecules

“Think before you act” in pharmaceutical terms spells
“use in silico methods before going to the lab”.
Let Fidelta’s experienced CADD team be your secret weapon when planning the drug discovery strategy.

We can significantly shorten the process by actively contributing to your search for efficacious, safe and well differentiated preclinical candidates.

Choose one, or combine more of our services in hit identification, hit-to-lead or lead optimization:

  • Ligand-Based Drug Design, LBDD (flexible shape-based and/or field-based alignments with active molecules when 3D structure of target is unknown, pharmacophore modelling)
  • Structure-Based Drug Design, SBDD (ligand-receptor interaction studies with known 3D structure of receptor, docking, molecular dynamics)
  • Homology modelling of proteins
  • Chemoinformatics
  • In silico physico-chemical profiling
  • In silico ADMET profiling
  • Focused libraries design for screening or synthesis (in silico or in collaboration with our medicinal chemists)
  • HTS data analysis (hit confirmation and hit expansion to provide missed starting points for the project)
  • SAR analysis and proposal of new compounds within currently investigated and/or new chemical series (bioisostere replacements, scaffold hopping)
  • Quantitative Structure-Activity Relationship (QSAR) analysis
  • Quantitative Structure-Property Relationship (QSPR) analysis
  • Support to NMR screening for Fragment Based Drug Discovery (FBDD)
  • Support to synthetic chemistry with ab initio profiling of small molecules and chemical reactions

In addition to the expertise in small molecule drug discovery, our CADD team is experienced in:

  • Molecular modelling of macrocycles (larger natural non-Rule-of-5 compounds)
  • Creating and optimizing focused macrocyclic libraries supported by in-house physico-chemical and ADMET profiling
  • Performing macrolide-receptor interaction studies

Data sheets

  • Physicochemical Profiling of Macrocycles (view)
  • 3D Structure of Macrocycles (view)

Tools of the trade

Instead of buying the software yourself, for a fraction of the cost, let us apply state-of-the-art software (industry standard in drug design) to your project:

  • Schrödinger Suite (drug discovery software package from Schrödinger)
  • Molecular Operating Environment (drug discovery software package from Chemical Computing Group)
  • Spark and Torch (molecular field based tools from Cresset)
  • Percepta (physchem and ADME-Tox predictions from ACD Labs)
  • Pipeline Pilot (chemoinformatic tools from Accelrys)
  • Browser and Vortex (chemoinformatic tools from Dotmatics)
  • Simca P (multivariate data analysis tool from Umetrics)